(1S,5R)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 571140
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(C(F)(F)F)cccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-21-11-7-6-10(14(21)23)8-22(9-11)15(24)20-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,20,24)/t10-,11+/m0/s1
• InChIKey: NHESCYRJICINBU-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.143528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9602808
• LogD (pH = 7.4): 1.9602735
• Log P: 1.960281
• 摩尔折射率: 82.9095 cm^3
• 极化性: 30.19164 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2